PSI - Issue 83

Alla V. Balueva et al. / Procedia Structural Integrity 83 (2026) 196–207

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Stationary geometry of the Ti 2+ interaction with Oxygen in the complex Ti(PO 4 ) 2 (Ti – large light grey atom, O - red atom, P - orange atom) (a) Stationary geometry of the Ti 2+ interaction with Oxygen in the complex Ti (SiO 3 ) 2 (Ti – large light grey atom, O - red atom, Si – dark grey atom) (b) Fig. 5. A comparison of stable configuration of the Ti 2+ interaction with two Phosphates (a) and the Ti 2+ interaction with two silicon trioxides (b). 3 (SiO 3 ) 2 In Fig. 6, the structures modeled a chemical reaction between titanium Ti and Ca 3 (PO 4 ) 2 (Figure 6a) and titanium Ti and Ca 3 (SiO 3 ) 2 (Figure 6b). The products of the structures for both TiCa 3 (PO 4 ) 2 and TiCa 3 (SiO 3 ) 2 were optimized using Gaussian09. The ground state energy of TiCa 3 (PO 4 ) 2 (Figure 6a) was calculated to be -4166.6a.u. and the charge of the titanium was determined to be 0.663. The ground state energy of TiCa 3 (SiO 3 ) 2 (Figure 6b) was calculated to be -3912.93 a.u and the charge of the titanium was determined to be -0.334. 3.5. Reactions of Ti 2+ with Ca 3 (PO 4 ) 2 and Ti 2+ with Ca

Stationary geometry of the Ti 2+ interaction with Oxygen in the complex TiCa 3 (PO 4 ) 2 (Ti – large light grey atom, O - red atom, P - orange atom, Ca – dark green atom) (a) Stationary geometry of the Ti 2+ interaction with Oxygen in the complex TiCa 3 (SiO 3 ) 2 (Ti – large light grey atom, O - red atom, Si – dark grey atom, Ca – dark green atom) (b) Fig. 6. A comparison of stable configuration of the Ti 2+ interaction with Calcium Phosphate (a) and the Ti 2+ interaction with Calcium silicon trioxide (b).